iterations/neb0_image05_iter51_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 19:37:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.064- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.36 18 2.38
6 0.102 0.537 0.308- 44 1.69 26 2.35 5 2.36 9 2.36
7 0.850 0.459 0.065- 13 2.34 9 2.36 30 2.36 16 2.38
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.459 0.192- 4 2.34 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.329 0.655 0.517- 76 1.59 78 1.60 43 1.62 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.693- 12 2.37 32 2.37 15 2.37 21 2.40
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.850 0.538 0.947- 55 1.69 17 2.36 37 2.36 7 2.38
17 0.104 0.542 0.825- 48 1.67 36 2.33 16 2.36 20 2.40
18 0.851 0.464 0.564- 20 2.36 40 2.37 2 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.466 0.693- 18 2.36 38 2.36 15 2.39 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.37
24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.35 2 2.35 23 2.35 24 2.36
26 0.354 0.538 0.431- 43 1.68 6 2.35 27 2.35 38 2.37
27 0.607 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.37
28 0.351 0.458 0.068- 33 2.34 36 2.34 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.35 28 2.35 7 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.350 0.536 0.952- 47 1.69 17 2.33 37 2.34 28 2.34
37 0.596 0.540 0.824- 56 1.68 36 2.34 16 2.36 40 2.39
38 0.349 0.463 0.565- 40 2.36 20 2.36 26 2.37 23 2.37
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.609 0.659 0.736- 77 1.59 75 1.59 56 1.61 74 1.77
43 0.351 0.592 0.520- 11 1.62 26 1.68
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.137 0.601 0.759- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.852 0.594 0.529- 66 0.98 5 1.68
52 0.613 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.590 0.596 0.741- 42 1.61 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.036 0.620 0.730- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.941 0.621 0.518- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.424 0.755 0.662- 79 0.97
74 0.481 0.686 0.616- 80 1.48 11 1.76 42 1.77
75 0.805 0.678 0.718- 42 1.59
76 0.342 0.680 0.383- 11 1.59
77 0.543 0.684 0.862- 42 1.59
78 0.136 0.671 0.562- 11 1.60
79 0.415 0.792 0.682- 73 0.97
80 0.603 0.714 0.534- 74 1.48
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848678370 0.307404880 0.063530490
0.849409870 0.385172400 0.444090870
0.098643890 0.307276130 0.192434680
0.098751150 0.383455290 0.318145860
0.855311870 0.540488910 0.436556350
0.102432240 0.537327920 0.307574840
0.849655670 0.458995520 0.064773450
0.845130570 0.229536070 0.442014310
0.099293020 0.458572070 0.191697950
0.094984210 0.228780280 0.314083770
0.328558590 0.655291360 0.517214520
0.849083030 0.307875090 0.565181530
0.849302260 0.383898890 0.938447060
0.099071280 0.308596580 0.693411550
0.099703090 0.386899880 0.813136130
0.850076020 0.538142760 0.947032990
0.104025700 0.541856620 0.824636490
0.850533280 0.463792230 0.563591590
0.845058120 0.228755210 0.942529150
0.099053680 0.465833530 0.692532650
0.095226230 0.229664840 0.815111200
0.348735630 0.307418140 0.063559300
0.348824060 0.385360510 0.443680720
0.598698870 0.307437760 0.192485150
0.599531070 0.383601620 0.318560050
0.354061120 0.537502320 0.430956660
0.607240650 0.538331360 0.308789220
0.350889180 0.458312850 0.067704530
0.345026340 0.229411700 0.441847070
0.601419660 0.459115350 0.193178480
0.595089840 0.228990530 0.314211200
0.348643040 0.307893990 0.564749420
0.349647030 0.383991660 0.939024980
0.598708250 0.308231430 0.692898130
0.599237860 0.386152170 0.813001030
0.349536850 0.536428470 0.951576100
0.596230530 0.539726900 0.823829660
0.348969640 0.463452230 0.564620380
0.345168080 0.228739830 0.942651130
0.599988160 0.464456060 0.691030000
0.595035500 0.229500900 0.814934100
0.608663440 0.658956960 0.736113960
0.351262330 0.591906150 0.520126630
0.111225270 0.590182740 0.212477170
0.334342180 0.177937860 0.540820790
0.084035860 0.176946030 0.216139900
0.363331660 0.589164500 0.046294600
0.137469730 0.600610260 0.758821230
0.334170740 0.177033280 0.040928210
0.084408240 0.178738780 0.714615020
0.851874710 0.593543750 0.528960630
0.613300580 0.590815540 0.212961810
0.834170590 0.178136720 0.541159450
0.584336820 0.177213950 0.216109940
0.860868230 0.590283250 0.044145740
0.589886560 0.595759670 0.741141440
0.834235330 0.177058900 0.040821540
0.584248540 0.178448260 0.714823870
0.012293220 0.593123220 0.151198000
0.933215110 0.175081010 0.601514020
0.182842130 0.173663580 0.155801730
0.263250670 0.593505520 0.105738150
0.036440550 0.620430310 0.729957010
0.933021450 0.173773960 0.101188290
0.183613070 0.175421980 0.654449050
0.940862980 0.620843890 0.518479690
0.513300280 0.593384410 0.152244140
0.433310340 0.174768760 0.601171030
0.683096320 0.173915050 0.155742570
0.761894040 0.593816790 0.105200630
0.432966870 0.173799980 0.101283620
0.683395020 0.175261570 0.654566770
0.423609280 0.754567550 0.662062240
0.480627680 0.685723700 0.615705030
0.804762840 0.678261070 0.717623410
0.341931750 0.679918090 0.383003970
0.543466270 0.683818940 0.862490670
0.135706500 0.670888560 0.561911720
0.414900840 0.791726730 0.681583330
0.603041090 0.714330760 0.533859620
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84867837 0.30740488 0.06353049
0.84940987 0.38517240 0.44409087
0.09864389 0.30727613 0.19243468
0.09875115 0.38345529 0.31814586
0.85531187 0.54048891 0.43655635
0.10243224 0.53732792 0.30757484
0.84965567 0.45899552 0.06477345
0.84513057 0.22953607 0.44201431
0.09929302 0.45857207 0.19169795
0.09498421 0.22878028 0.31408377
0.32855859 0.65529136 0.51721452
0.84908303 0.30787509 0.56518153
0.84930226 0.38389889 0.93844706
0.09907128 0.30859658 0.69341155
0.09970309 0.38689988 0.81313613
0.85007602 0.53814276 0.94703299
0.10402570 0.54185662 0.82463649
0.85053328 0.46379223 0.56359159
0.84505812 0.22875521 0.94252915
0.09905368 0.46583353 0.69253265
0.09522623 0.22966484 0.81511120
0.34873563 0.30741814 0.06355930
0.34882406 0.38536051 0.44368072
0.59869887 0.30743776 0.19248515
0.59953107 0.38360162 0.31856005
0.35406112 0.53750232 0.43095666
0.60724065 0.53833136 0.30878922
0.35088918 0.45831285 0.06770453
0.34502634 0.22941170 0.44184707
0.60141966 0.45911535 0.19317848
0.59508984 0.22899053 0.31421120
0.34864304 0.30789399 0.56474942
0.34964703 0.38399166 0.93902498
0.59870825 0.30823143 0.69289813
0.59923786 0.38615217 0.81300103
0.34953685 0.53642847 0.95157610
0.59623053 0.53972690 0.82382966
0.34896964 0.46345223 0.56462038
0.34516808 0.22873983 0.94265113
0.59998816 0.46445606 0.69103000
0.59503550 0.22950090 0.81493410
0.60866344 0.65895696 0.73611396
0.35126233 0.59190615 0.52012663
0.11122527 0.59018274 0.21247717
0.33434218 0.17793786 0.54082079
0.08403586 0.17694603 0.21613990
0.36333166 0.58916450 0.04629460
0.13746973 0.60061026 0.75882123
0.33417074 0.17703328 0.04092821
0.08440824 0.17873878 0.71461502
0.85187471 0.59354375 0.52896063
0.61330058 0.59081554 0.21296181
0.83417059 0.17813672 0.54115945
0.58433682 0.17721395 0.21610994
0.86086823 0.59028325 0.04414574
0.58988656 0.59575967 0.74114144
0.83423533 0.17705890 0.04082154
0.58424854 0.17844826 0.71482387
0.01229322 0.59312322 0.15119800
0.93321511 0.17508101 0.60151402
0.18284213 0.17366358 0.15580173
0.26325067 0.59350552 0.10573815
0.03644055 0.62043031 0.72995701
0.93302145 0.17377396 0.10118829
0.18361307 0.17542198 0.65444905
0.94086298 0.62084389 0.51847969
0.51330028 0.59338441 0.15224414
0.43331034 0.17476876 0.60117103
0.68309632 0.17391505 0.15574257
0.76189404 0.59381679 0.10520063
0.43296687 0.17379998 0.10128362
0.68339502 0.17526157 0.65456677
0.42360928 0.75456755 0.66206224
0.48062768 0.68572370 0.61570503
0.80476284 0.67826107 0.71762341
0.34193175 0.67991809 0.38300397
0.54346627 0.68381894 0.86249067
0.13570650 0.67088856 0.56191172
0.41490084 0.79172673 0.68158333
0.60304109 0.71433076 0.53385962
position of ions in cartesian coordinates (Angst):
6.50350722 7.78539747 0.68849644
6.50911277 9.75495324 4.81272822
0.75591799 7.78213672 2.08546466
0.75673994 9.71146537 3.44782940
6.55434039 13.68853023 4.73107467
0.78494850 13.60847437 3.33326851
6.51099636 11.62461234 0.70196672
6.47632007 5.81327642 4.79022400
0.76089234 11.61388796 2.07748053
0.72787350 5.79413513 3.40380748
2.51777733 16.59604004 5.60518823
6.50660817 7.79730610 6.12501919
6.50828815 9.72270007 10.17019479
0.75919313 7.81557870 7.51468125
0.76403475 9.79870374 8.81216766
6.51421755 13.62911117 10.26324274
0.79715934 13.72316913 8.93680005
6.51772158 11.74609478 6.10778859
6.47576488 5.79350020 10.21443346
0.75905826 11.79779315 7.50515639
0.72972812 5.81653767 8.83357200
2.67239601 7.78573330 0.68880866
2.67307365 9.75971735 4.80828332
4.58788931 7.78623020 2.08601162
4.59426654 9.71517135 3.45231809
2.71320577 13.61289126 4.67038937
4.65334583 13.63388769 3.34642906
2.68889888 11.60732290 0.73373159
2.64397135 5.81012660 4.78841158
4.60873900 11.62764718 2.09352541
4.56023295 5.79945996 3.40518847
2.67168648 7.79778477 6.12033630
2.67938016 9.72504958 10.17645785
4.58796119 7.80633084 7.50911719
4.59201964 9.77976709 8.81070354
2.67853584 13.58569472 10.31247761
4.56897417 13.66923141 8.92805622
2.67418925 11.73748387 6.11893786
2.64505751 5.79311068 10.21575539
4.59776927 11.76290707 7.48887178
4.55981654 5.81238569 8.83165272
4.66424881 16.68887576 7.97745837
2.69175836 14.99073354 5.63674752
0.85233037 14.94708611 2.30267034
2.56209756 4.50648983 5.86101551
0.64397520 4.48137054 2.34236429
2.78424684 14.92129796 0.50170662
1.05344429 15.21117557 8.22354296
2.56078380 4.48358026 0.44354965
0.64682878 4.52677409 7.74446877
6.52800109 15.03220772 5.73248388
4.69978367 14.96311253 2.30792251
6.39233265 4.51152620 5.86468566
4.47783149 4.48815594 2.34203961
6.59691933 14.94963165 0.47841886
4.52035970 15.08832855 8.03194248
6.39282876 4.48422911 0.44239364
4.47715499 4.51941632 7.74673213
0.09420417 15.02155729 1.63857204
7.15132071 4.43413668 6.51876383
1.40113753 4.39823856 1.68846386
2.01731621 15.03123950 1.14591182
0.27924758 15.71314212 7.91073391
7.14983667 4.40103407 1.09660381
1.40704532 4.44277215 7.09243451
7.20992710 15.72361653 5.61889921
3.93347138 15.02817224 1.64990933
3.32050047 4.42622857 6.51504676
5.23463541 4.40460734 1.68782272
5.83847022 15.03912279 1.14008658
3.31786842 4.40169305 1.09763692
5.23692438 4.43870957 7.09371027
3.24616027 19.11032868 7.17494063
3.68309797 17.36677557 6.67255549
6.16697812 17.17777551 7.77707148
2.62025719 17.21974153 4.15071360
4.16463637 17.31853524 9.34703564
1.03993248 16.99105785 6.08958341
3.17942663 20.05142951 7.38649576
4.62116418 18.09128369 5.78557551
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2364
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099815E+04 (-0.1160393E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37294.45297795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23921825
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02354117
eigenvalues EBANDS = -533.10261485
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.81539561 eV
energy without entropy = 2099.83893678 energy(sigma->0) = 2099.82324267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2238019E+04 (-0.2147053E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37294.45297795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23921825
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00348468
eigenvalues EBANDS = -2771.14866845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.20363214 eV
energy without entropy = -138.20711682 energy(sigma->0) = -138.20479370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3243811E+03 (-0.3212255E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37294.45297795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23921825
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00322385
eigenvalues EBANDS = -3095.52954512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.58476964 eV
energy without entropy = -462.58799349 energy(sigma->0) = -462.58584426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1229651E+02 (-0.1222851E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37294.45297795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23921825
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00352869
eigenvalues EBANDS = -3107.82636262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.88128230 eV
energy without entropy = -474.88481099 energy(sigma->0) = -474.88245853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4594560E+00 (-0.4590538E+00)
number of electron 325.9999968 magnetization
augmentation part 11.8189273 magnetization
Broyden mixing:
rms(total) = 0.42129E+01 rms(broyden)= 0.42089E+01
rms(prec ) = 0.43672E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37294.45297795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23921825
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00353234
eigenvalues EBANDS = -3108.28582232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.34073835 eV
energy without entropy = -475.34427069 energy(sigma->0) = -475.34191579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2926299E+02 (-0.1259690E+02)
number of electron 325.9999966 magnetization
augmentation part 9.4840745 magnetization
Broyden mixing:
rms(total) = 0.24851E+01 rms(broyden)= 0.24842E+01
rms(prec ) = 0.25117E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0688
1.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37687.15416470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.08591696
PAW double counting = 19891.34169563 -19221.86323662
entropy T*S EENTRO = 0.00392524
eigenvalues EBANDS = -2705.44171430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07774514 eV
energy without entropy = -446.08167038 energy(sigma->0) = -446.07905355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1487582E+00 (-0.1571034E+01)
number of electron 325.9999965 magnetization
augmentation part 8.9251910 magnetization
Broyden mixing:
rms(total) = 0.10516E+01 rms(broyden)= 0.10514E+01
rms(prec ) = 0.10765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
1.1970 1.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37755.14509444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.93108440
PAW double counting = 28236.87773540 -27567.45871344
entropy T*S EENTRO = 0.00332545
eigenvalues EBANDS = -2643.38467339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.22650338 eV
energy without entropy = -446.22982883 energy(sigma->0) = -446.22761186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4998549E+00 (-0.1843764E+00)
number of electron 325.9999966 magnetization
augmentation part 9.1476230 magnetization
Broyden mixing:
rms(total) = 0.44809E+00 rms(broyden)= 0.44805E+00
rms(prec ) = 0.46151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
1.0399 1.0399 2.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37770.10446172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.86693410
PAW double counting = 31597.53337035 -30927.86415801
entropy T*S EENTRO = 0.00318586
eigenvalues EBANDS = -2630.11135167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72664843 eV
energy without entropy = -445.72983430 energy(sigma->0) = -445.72771039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4825376E-01 (-0.5158891E-01)
number of electron 325.9999966 magnetization
augmentation part 9.2047093 magnetization
Broyden mixing:
rms(total) = 0.84303E-01 rms(broyden)= 0.84272E-01
rms(prec ) = 0.89541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
2.5049 1.0936 1.0936 1.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37817.47872439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01860596
PAW double counting = 34625.93272886 -33956.47497780
entropy T*S EENTRO = 0.00320875
eigenvalues EBANDS = -2586.62906870
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67839467 eV
energy without entropy = -445.68160342 energy(sigma->0) = -445.67946425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.9060363E-02 (-0.1267417E-01)
number of electron 325.9999966 magnetization
augmentation part 9.1609250 magnetization
Broyden mixing:
rms(total) = 0.49730E-01 rms(broyden)= 0.49689E-01
rms(prec ) = 0.53314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
2.3988 1.7808 0.9852 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37828.57093445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78241356
PAW double counting = 35014.16197810 -34344.66041793
entropy T*S EENTRO = 0.00320019
eigenvalues EBANDS = -2576.35352715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68745503 eV
energy without entropy = -445.69065523 energy(sigma->0) = -445.68852176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.4013175E-02 (-0.1954102E-02)
number of electron 325.9999966 magnetization
augmentation part 9.1754621 magnetization
Broyden mixing:
rms(total) = 0.18101E-01 rms(broyden)= 0.18086E-01
rms(prec ) = 0.21690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
2.5496 1.9536 1.1660 0.9789 1.0502 1.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37827.58473009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64779824
PAW double counting = 34862.40717065 -34192.78064508
entropy T*S EENTRO = 0.00318659
eigenvalues EBANDS = -2577.33408117
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69146821 eV
energy without entropy = -445.69465480 energy(sigma->0) = -445.69253040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2384715E-02 (-0.5874306E-03)
number of electron 325.9999966 magnetization
augmentation part 9.1780583 magnetization
Broyden mixing:
rms(total) = 0.10883E-01 rms(broyden)= 0.10878E-01
rms(prec ) = 0.13975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
2.7878 2.4557 0.9331 1.1121 1.1121 1.0539 1.0539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37830.48871776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82139632
PAW double counting = 34866.37761859 -34196.75338966
entropy T*S EENTRO = 0.00318573
eigenvalues EBANDS = -2574.60377878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69385292 eV
energy without entropy = -445.69703865 energy(sigma->0) = -445.69491483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2237215E-02 (-0.2822416E-03)
number of electron 325.9999966 magnetization
augmentation part 9.1724946 magnetization
Broyden mixing:
rms(total) = 0.64283E-02 rms(broyden)= 0.64223E-02
rms(prec ) = 0.87236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
2.6830 2.3118 1.1017 1.0232 1.1016 1.1016 1.0099 1.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37832.41210408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91406390
PAW double counting = 34844.22343452 -34174.59083271
entropy T*S EENTRO = 0.00318170
eigenvalues EBANDS = -2572.78366612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69609014 eV
energy without entropy = -445.69927184 energy(sigma->0) = -445.69715070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.8228517E-03 (-0.4724855E-04)
number of electron 325.9999966 magnetization
augmentation part 9.1750235 magnetization
Broyden mixing:
rms(total) = 0.44186E-02 rms(broyden)= 0.44165E-02
rms(prec ) = 0.68616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4142
2.8025 2.2364 1.6414 1.0309 1.0309 1.1224 1.1224 0.9731 0.7678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37832.28282275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90578466
PAW double counting = 34838.57259017 -34168.94290339
entropy T*S EENTRO = 0.00318176
eigenvalues EBANDS = -2572.90257609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69691299 eV
energy without entropy = -445.70009475 energy(sigma->0) = -445.69797358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2040178E-02 (-0.4292219E-04)
number of electron 325.9999966 magnetization
augmentation part 9.1747817 magnetization
Broyden mixing:
rms(total) = 0.28477E-02 rms(broyden)= 0.28457E-02
rms(prec ) = 0.46077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
3.4160 2.4246 2.2539 1.0151 1.0151 1.0712 1.0712 1.1083 0.9096 0.7298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37832.89058563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93659682
PAW double counting = 34829.47841704 -34159.85921096
entropy T*S EENTRO = 0.00318139
eigenvalues EBANDS = -2572.31718448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69895317 eV
energy without entropy = -445.70213455 energy(sigma->0) = -445.70001363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2120442E-02 (-0.3505271E-04)
number of electron 325.9999966 magnetization
augmentation part 9.1753178 magnetization
Broyden mixing:
rms(total) = 0.26005E-02 rms(broyden)= 0.25995E-02
rms(prec ) = 0.33192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
3.9041 2.5797 2.4065 1.0300 1.0300 1.0657 1.0657 1.0886 1.0886 0.8273
0.9801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37833.12620606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94423379
PAW double counting = 34819.55074715 -34149.93311105
entropy T*S EENTRO = 0.00318030
eigenvalues EBANDS = -2572.08975039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70107361 eV
energy without entropy = -445.70425391 energy(sigma->0) = -445.70213371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1147494E-02 (-0.3215303E-04)
number of electron 325.9999966 magnetization
augmentation part 9.1768639 magnetization
Broyden mixing:
rms(total) = 0.18824E-02 rms(broyden)= 0.18806E-02
rms(prec ) = 0.22354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5776
4.4063 2.6388 2.3939 1.0252 1.0252 1.2491 1.2491 1.1346 0.9856 0.9856
0.9189 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37832.93272871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93730741
PAW double counting = 34824.89694117 -34155.27645880
entropy T*S EENTRO = 0.00318024
eigenvalues EBANDS = -2572.28029506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70222110 eV
energy without entropy = -445.70540134 energy(sigma->0) = -445.70328118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4902551E-03 (-0.9597626E-05)
number of electron 325.9999966 magnetization
augmentation part 9.1764993 magnetization
Broyden mixing:
rms(total) = 0.16678E-02 rms(broyden)= 0.16667E-02
rms(prec ) = 0.18623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6276
5.1214 2.7300 2.1818 2.1198 1.0215 1.0215 1.0190 1.0190 1.0668 1.0668
1.0171 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37832.80563981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93788084
PAW double counting = 34833.32401148 -34163.70309955
entropy T*S EENTRO = 0.00318031
eigenvalues EBANDS = -2572.40887728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70271136 eV
energy without entropy = -445.70589166 energy(sigma->0) = -445.70377146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1838724E-03 (-0.3364698E-05)
number of electron 325.9999966 magnetization
augmentation part 9.1760419 magnetization
Broyden mixing:
rms(total) = 0.10671E-02 rms(broyden)= 0.10668E-02
rms(prec ) = 0.12056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7008
6.1683 3.0252 2.3678 2.3678 1.0824 1.0824 1.0194 1.0194 0.9039 0.9039
0.9506 0.9506 0.9846 0.9846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37832.70740360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93690568
PAW double counting = 34835.42619771 -34165.80545901
entropy T*S EENTRO = 0.00318047
eigenvalues EBANDS = -2572.50614914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70289523 eV
energy without entropy = -445.70607570 energy(sigma->0) = -445.70395539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1228718E-03 (-0.3404164E-05)
number of electron 325.9999966 magnetization
augmentation part 9.1762012 magnetization
Broyden mixing:
rms(total) = 0.61057E-03 rms(broyden)= 0.60969E-03
rms(prec ) = 0.69514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6841
6.6000 3.0526 2.3568 2.3568 1.0469 1.0469 1.0196 1.0196 1.0173 1.0173
1.0618 1.0618 0.9548 0.9548 0.6943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37832.54108286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93314823
PAW double counting = 34836.66037929 -34167.03844115
entropy T*S EENTRO = 0.00318064
eigenvalues EBANDS = -2572.67003491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70301810 eV
energy without entropy = -445.70619874 energy(sigma->0) = -445.70407832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.4265661E-04 (-0.8068227E-06)
number of electron 325.9999966 magnetization
augmentation part 9.1759734 magnetization
Broyden mixing:
rms(total) = 0.50144E-03 rms(broyden)= 0.50126E-03
rms(prec ) = 0.56670E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6722
6.9228 3.1174 2.4544 2.2789 1.0643 1.0643 1.3120 1.3120 1.0123 1.0123
0.9357 0.9357 0.9151 0.9151 0.7516 0.7516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37832.49428931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93394877
PAW double counting = 34836.13730932 -34166.51585580
entropy T*S EENTRO = 0.00318064
eigenvalues EBANDS = -2572.71718703
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70306076 eV
energy without entropy = -445.70624140 energy(sigma->0) = -445.70412097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3537722E-04 (-0.3945902E-06)
number of electron 325.9999966 magnetization
augmentation part 9.1759149 magnetization
Broyden mixing:
rms(total) = 0.37612E-03 rms(broyden)= 0.37601E-03
rms(prec ) = 0.42779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6750
7.1728 3.1069 2.3996 2.3996 1.0091 1.0091 1.3165 1.2547 1.2547 0.9888
0.9888 1.0730 1.0730 0.9148 0.9148 0.8394 0.7590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37832.43029268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93370110
PAW double counting = 34835.30469778 -34165.68298771
entropy T*S EENTRO = 0.00318060
eigenvalues EBANDS = -2572.78122789
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70309614 eV
energy without entropy = -445.70627674 energy(sigma->0) = -445.70415634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2670900E-04 (-0.2233645E-06)
number of electron 325.9999966 magnetization
augmentation part 9.1758949 magnetization
Broyden mixing:
rms(total) = 0.22655E-03 rms(broyden)= 0.22646E-03
rms(prec ) = 0.26881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7244
7.4401 3.4384 2.5457 2.2523 2.2523 1.0526 1.0526 1.2743 1.2743 0.9365
0.9365 1.0075 1.0075 1.0429 1.0429 0.9245 0.7860 0.7723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37832.36696025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93323951
PAW double counting = 34833.96966743 -34164.34798880
entropy T*S EENTRO = 0.00318056
eigenvalues EBANDS = -2572.84409395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70312285 eV
energy without entropy = -445.70630341 energy(sigma->0) = -445.70418303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2635259E-04 (-0.3235590E-06)
number of electron 325.9999966 magnetization
augmentation part 9.1759650 magnetization
Broyden mixing:
rms(total) = 0.18166E-03 rms(broyden)= 0.18145E-03
rms(prec ) = 0.20079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7224
7.6849 3.7719 2.8051 2.3493 2.3493 1.0502 1.0502 1.1537 1.1537 0.9772
0.9772 1.0774 1.0774 0.9351 0.9351 0.9776 0.8347 0.8347 0.7306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37832.28042292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93244846
PAW double counting = 34833.11910822 -34163.49760666
entropy T*S EENTRO = 0.00318054
eigenvalues EBANDS = -2572.92968949
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70314920 eV
energy without entropy = -445.70632973 energy(sigma->0) = -445.70420938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.7354294E-05 (-0.1392549E-06)
number of electron 325.9999966 magnetization
augmentation part 9.1759650 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23117.06795845
-Hartree energ DENC = -37832.25904479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93269075
PAW double counting = 34833.12249066 -34163.50105410
entropy T*S EENTRO = 0.00318053
eigenvalues EBANDS = -2572.95125226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70315655 eV
energy without entropy = -445.70633708 energy(sigma->0) = -445.70421673
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.2846 2 -89.3259 3 -89.2830 4 -89.3037 5 -89.6304
6 -89.5886 7 -89.2058 8 -89.6391 9 -89.2023 10 -89.6340
11 -91.5113 12 -89.2459 13 -89.2934 14 -89.2597 15 -89.3556
16 -89.5893 17 -89.5747 18 -89.3234 19 -89.6311 20 -89.3408
21 -89.6415 22 -89.2807 23 -89.3403 24 -89.2837 25 -89.3014
26 -89.7870 27 -89.5746 28 -89.1694 29 -89.6402 30 -89.1954
31 -89.6315 32 -89.2504 33 -89.3011 34 -89.2579 35 -89.3513
36 -89.5005 37 -89.8141 38 -89.3510 39 -89.6285 40 -89.3762
41 -89.6411 42 -91.3627 43 -76.9446 44 -76.4985 45 -76.4508
46 -76.4561 47 -76.4256 48 -76.4219 49 -76.4545 50 -76.4556
51 -76.4820 52 -76.4672 53 -76.4467 54 -76.4525 55 -76.4703
56 -76.9091 57 -76.4560 58 -76.4499 59 -39.7111 60 -39.7667
61 -39.7984 62 -39.6867 63 -40.4528 64 -39.7969 65 -39.7685
66 -40.5321 67 -39.6391 68 -39.7738 69 -39.7957 70 -39.6773
71 -39.7974 72 -39.7645 73 -39.4719 74 -71.0800 75 -81.6390
76 -81.4980 77 -81.2287 78 -81.8502 79 -79.2144 80 -81.8226
E-fermi : -0.0510 XC(G=0): -5.5315 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2426 2.00000
2 -26.0734 2.00000
3 -25.8559 2.00000
4 -25.5347 2.00000
5 -25.3152 2.00000
6 -23.5141 2.00000
7 -21.2620 2.00000
8 -21.1873 2.00000
9 -21.1442 2.00000
10 -21.0426 2.00000
11 -20.9210 2.00000
12 -20.7724 2.00000
13 -20.6940 2.00000
14 -20.6929 2.00000
15 -20.6655 2.00000
16 -20.6580 2.00000
17 -20.6571 2.00000
18 -20.6537 2.00000
19 -20.6507 2.00000
20 -20.2188 2.00000
21 -20.1577 2.00000
22 -20.1290 2.00000
23 -16.5736 2.00000
24 -11.8594 2.00000
25 -11.2516 2.00000
26 -11.0627 2.00000
27 -10.7948 2.00000
28 -10.7524 2.00000
29 -10.6012 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.127 26.690 0.002 0.001 0.000 0.003 0.001 0.000
26.690 37.247 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.911
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29277.53005-34644.35853 28483.83072 98.46883 -35.33087 -49.12253
Hartree 33680.53349-28379.14950 32530.77631 26.97536 8.64179 6.02471
E(xc) -1328.65310 -1329.74121 -1327.54465 0.28079 -0.06446 -0.20898
Local -67214.65677 58760.48990-65248.44403 -116.80663 14.72177 26.27388
n-local 903.58690 905.91082 904.71659 2.06291 -3.53998 -0.12522
augment -25.17045 -20.41519 -22.53007 -1.22659 1.25062 2.62656
Kinetic 4562.63687 4542.09039 4514.16944 -10.40220 14.36922 13.78392
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.3636306 -20.6166650 -20.4690292 -0.6475408 0.0480966 -0.7476597
in kB 0.2769982 -15.7048929 -15.5924302 -0.4932689 0.0366379 -0.5695352
external PRESSURE = -10.3401083 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50351 7.78540 0.68850 0.002757 0.008686 -0.007472
6.50911 9.75495 4.81273 -0.007885 0.003358 0.001613
0.75592 7.78214 2.08546 0.001597 -0.001801 0.010760
0.75674 9.71147 3.44783 -0.007106 0.009228 0.004322
6.55434 13.68853 4.73107 -0.001611 -0.070732 -0.042941
0.78495 13.60847 3.33327 -0.015733 -0.051274 0.008093
6.51100 11.62461 0.70197 -0.008751 0.020205 -0.036645
6.47632 5.81328 4.79022 0.001245 0.005960 -0.001913
0.76089 11.61389 2.07748 -0.036222 -0.006197 -0.031486
0.72787 5.79414 3.40381 0.001981 0.008204 0.005249
2.51778 16.59604 5.60519 0.031846 -0.281356 -0.015235
6.50661 7.79731 6.12502 0.005158 -0.002198 -0.002514
6.50829 9.72270 10.17019 0.009351 0.019267 -0.006921
0.75919 7.81558 7.51468 0.007901 0.009384 0.011362
0.76403 9.79870 8.81217 -0.006969 -0.020233 -0.012175
6.51422 13.62911 10.26324 0.049682 -0.004378 -0.010537
0.79716 13.72317 8.93680 -0.039292 -0.117908 0.112872
6.51772 11.74609 6.10779 -0.008933 -0.015836 -0.014199
6.47576 5.79350 10.21443 0.003673 0.008941 -0.005637
0.75906 11.79779 7.50516 -0.000074 -0.054804 0.015356
0.72973 5.81654 8.83357 0.004351 0.020752 -0.005945
2.67240 7.78573 0.68881 -0.000735 -0.008060 -0.007416
2.67307 9.75972 4.80828 0.009516 -0.036479 -0.017150
4.58789 7.78623 2.08601 0.002179 0.018339 0.021317
4.59427 9.71517 3.45232 0.009490 0.028227 0.002139
2.71321 13.61289 4.67039 -0.019145 -0.036358 -0.035688
4.65335 13.63389 3.34643 -0.017354 -0.057422 0.041245
2.68890 11.60732 0.73373 0.016847 -0.019569 0.026346
2.64397 5.81013 4.78841 0.000257 0.013016 0.001079
4.60874 11.62765 2.09353 0.040952 -0.013631 -0.035750
4.56023 5.79946 3.40519 -0.000427 0.006537 0.003371
2.67169 7.79778 6.12034 -0.001882 -0.010518 -0.010066
2.67938 9.72505 10.17646 -0.010179 -0.004435 -0.011730
4.58796 7.80633 7.50912 -0.002681 -0.001454 0.000962
4.59202 9.77977 8.81070 0.004816 -0.002029 -0.001518
2.67854 13.58569 10.31248 0.088618 0.000836 0.004771
4.56897 13.66923 8.92806 0.093018 -0.118077 0.059331
2.67419 11.73748 6.11894 -0.001193 -0.073402 -0.008850
2.64506 5.79311 10.21576 -0.001193 0.005828 -0.003835
4.59777 11.76291 7.48887 -0.001500 -0.011510 0.047378
4.55982 5.81239 8.83165 -0.000240 0.010586 0.000445
4.66425 16.68888 7.97746 -0.166840 -0.108261 0.168861
2.69176 14.99073 5.63675 -0.114205 0.512968 -0.150835
0.85233 14.94709 2.30267 -0.003799 -0.020600 0.014711
2.56210 4.50649 5.86102 -0.008668 0.020216 -0.007620
0.64398 4.48137 2.34236 -0.007571 0.017709 0.008031
2.78425 14.92130 0.50171 0.033393 -0.001189 0.022745
1.05344 15.21118 8.22354 -0.128429 -0.037735 -0.054843
2.56078 4.48358 0.44355 -0.006995 0.014532 -0.008280
0.64683 4.52677 7.74447 -0.007474 0.018992 0.011506
6.52800 15.03221 5.73248 0.065519 0.097245 0.007091
4.69978 14.96311 2.30792 0.003984 -0.017747 0.017276
6.39233 4.51153 5.86469 -0.006570 0.011818 -0.009262
4.47783 4.48816 2.34204 -0.008421 0.011407 0.008579
6.59692 14.94963 0.47842 0.002531 0.015804 -0.012416
4.52036 15.08833 8.03194 0.070009 0.141033 -0.005196
6.39283 4.48423 0.44239 -0.009387 0.015183 -0.009392
4.47715 4.51942 7.74673 -0.006488 0.015208 0.009802
0.09420 15.02156 1.63857 -0.018580 0.030438 0.002896
7.15132 4.43414 6.51876 0.012255 -0.002169 0.007614
1.40114 4.39824 1.68846 0.011964 -0.000974 -0.007697
2.01732 15.03124 1.14591 -0.025327 0.020817 0.025369
0.27925 15.71314 7.91073 -0.038207 0.066186 -0.005246
7.14984 4.40103 1.09660 0.010774 -0.001768 0.006487
1.40705 4.44277 7.09243 0.011823 0.000179 -0.005553
7.20993 15.72362 5.61890 -0.113588 -0.028150 -0.038379
3.93347 15.02817 1.64991 -0.015919 0.021716 -0.002927
3.32050 4.42623 6.51505 0.012121 0.003223 0.007435
5.23464 4.40461 1.68782 0.011971 -0.001533 -0.008004
5.83847 15.03912 1.14009 -0.012262 0.009161 -0.000590
3.31787 4.40169 1.09764 0.012425 -0.001455 0.008434
5.23692 4.43871 7.09371 0.012761 -0.001714 -0.006852
3.24616 19.11033 7.17494 -0.135543 0.688698 0.231644
3.68310 17.36678 6.67256 0.457496 0.370644 -0.330602
6.16698 17.17778 7.77707 0.038842 -0.136123 -0.001980
2.62026 17.21974 4.15071 0.191407 -0.051070 0.030532
4.16464 17.31854 9.34704 -0.057159 0.046210 0.009477
1.03993 16.99106 6.08958 -0.062618 -0.031435 0.027814
3.17943 20.05143 7.38650 0.000967 -0.651307 -0.121171
4.62116 18.09128 5.78558 -0.202323 -0.233850 0.108149
-----------------------------------------------------------------------------------
total drift: 0.035295 0.017490 0.043991
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7031565520 eV
energy without entropy= -445.7063370817 energy(sigma->0) = -445.70421673
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.926 0.057 1.707
2 0.722 0.929 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.924 0.155 1.783
6 0.707 0.932 0.150 1.789
7 0.724 0.939 0.059 1.722
8 0.706 0.915 0.147 1.768
9 0.723 0.944 0.060 1.728
10 0.706 0.916 0.147 1.770
11 0.628 0.951 0.482 2.062
12 0.724 0.929 0.058 1.710
13 0.722 0.933 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.922 0.060 1.705
16 0.708 0.923 0.148 1.779
17 0.706 0.926 0.157 1.789
18 0.723 0.927 0.057 1.707
19 0.706 0.917 0.148 1.771
20 0.724 0.921 0.056 1.701
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.928 0.061 1.711
24 0.723 0.926 0.057 1.707
25 0.722 0.933 0.062 1.717
26 0.709 0.916 0.151 1.776
27 0.708 0.929 0.150 1.787
28 0.723 0.948 0.061 1.733
29 0.706 0.915 0.147 1.768
30 0.723 0.942 0.060 1.725
31 0.706 0.917 0.148 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.708
36 0.708 0.938 0.151 1.798
37 0.706 0.910 0.152 1.768
38 0.722 0.930 0.058 1.710
39 0.706 0.917 0.148 1.771
40 0.722 0.924 0.057 1.703
41 0.706 0.915 0.147 1.768
42 0.626 0.954 0.489 2.070
43 1.240 2.963 0.006 4.208
44 1.247 2.932 0.009 4.188
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.249 2.934 0.010 4.193
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.935 0.010 4.191
52 1.248 2.932 0.009 4.189
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.971 0.005 4.213
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.151 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.156
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.007 0.001 0.144
74 0.992 2.054 0.018 3.063
75 1.474 3.752 0.006 5.231
76 1.476 3.747 0.006 5.229
77 1.475 3.748 0.006 5.230
78 1.473 3.754 0.005 5.233
79 1.472 3.739 0.007 5.218
80 1.495 3.627 0.009 5.131
--------------------------------------------------
tot 61.80 110.45 4.99 177.24
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 707.287
User time (sec): 705.103
System time (sec): 2.184
Elapsed time (sec): 707.477
Maximum memory used (kb): 1575368.
Average memory used (kb): N/A
Minor page faults: 163336
Major page faults: 0
Voluntary context switches: 9357